CID 11971149

93841-57-7

Structural Information

Molecular Formula

C₁₆H₂₁NO₂

SMILES

CC1(OCCO1)C2=CCN(CC2)CC3=CC=CC=C3

InChI

InChI=1S/C16H21NO2/c1-16(18-11-12-19-16)15-7-9-17(10-8-15)13-14-5-3-2-4-6-14/h2-7H,8-13H2,1H3

InChIKey

KUQFLKWSSWDYEK-UHFFFAOYSA-N

Compound name

1-benzyl-4-(2-methyl-1,3-dioxolan-2-yl)-3,6-dihydro-2H-pyridine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 259.15723 Da
Monoisotopic Mass: 1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	260.164506	160.3
[M+Na]+	282.146448	165.3
[M-H]-	258.149954	168.9
[M+NH4]+	277.191053	176.0
[M+K]+	298.120388	164.4
[M+H-H2O]+	242.154490	152.1
[M+HCOO]-	304.155431	177.7
[M+CH3COO]-	318.171081	171.7
[M+Na-2H]-	280.131896	164.5
[M]+	259.15668142	157.7
[M]-	259.15777858	157.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe